1917063

Structure and identifiers

MolClass ID

12955

InChIKey

JWVXKZIVZSJCAH-ICFOKQHNSA-N

Canonical SMILES

Cc1ccc(C)c(c1)C(=NO)c2ccccc2(C(=O)O)

Standard InChI

InChI=1S/C16H15NO3/c1-10-7-8-11(2)14(9-10)15(17-20)12-5-3-4-6-13(12)16(18)19/h3-9,20H,1-2H3,(H,18,19)/b17-15-

Stored Murcko scaffold

c1ccc(cc1)[CH]c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

• LOPAC 00410#434
• LOPAC 00995#622
• LOPAC 00631#965
• Dioxybenzone#1960
• Oxybenzone#2002
• 2,5-DIHYDROXY-3,4-DIMETHOXY-4'-ETHOXYBENZOPHENONE#2190
• 3-DESMETHYL-5-DESHYDROXYSCLEROIN#2300
• 3,4-DIDESMETHYL-5-DESHYDROXY-3'-ETHOXYSCLEROIN#2310
• 111753-73-2#2764
• 119-61-9#4713
• 42017-89-0#5220
• 72-55-9#5296
• 90-94-8#5715
• 2465-27-2#6268
• NOCAS_M512#7294
• 134308-13-7#8588
• 22071-15-4#8687
• 1952164#11554
• 3634810#12207
• 3635011#12208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

2

CDK 2.12 · 2026-08-19

Hydrogen bond donors

2

CDK 2.12 · 2026-08-19

Rotatable bonds

3

CDK 2.12 · 2026-08-19

Topological polar surface area

69.89 Ų

CDK 2.12 · 2026-08-19

Molecular weight

269.296 g/mol

CDK 2.12 · 2026-08-19

XLogP

3.774

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Xenopus Actin Polymerization

  Dataset #12 · 1917063